N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

C24H20ClN3O3 — CID 17246364

IUPACN-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-30-22-9-6-19(7-10-22)24(29)28-27-15-20-13-21(25)8-11-23(20)31-16-18-5-3-4-17(12-18)14-26/h3-13,15H,2,16H2,1H3,(H,28,29)/b27-15+
InChIKeyILMZHOAAGKRNFW-JFLMPSFJSA-N
MW433.90 g/mol
LogP4.95
Rot. Bonds8

About N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (PubChem CID 17246364) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
PubChem CID17246364
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC NameN-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-30-22-9-6-19(7-10-22)24(29)28-27-15-20-13-21(25)8-11-23(20)31-16-18-5-3-4-17(12-18)14-26/h3-13,15H,2,16H2,1H3,(H,28,29)/b27-15+
InChIKeyILMZHOAAGKRNFW-JFLMPSFJSA-N
XLogP4.95
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
N-[(E)-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246357
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 3913512
N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659078
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246369
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4561715
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577243

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (CID 17246364) is N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(C#N)c2)cc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The InChIKey is ILMZHOAAGKRNFW-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-2-30-22-9-6-19(7-10-22)24(29)28-27-15-20-13-21(25)8-11-23(20)31-16-18-5-3-4-17(12-18)14-26/h3-13,15H,2,16H2,1H3,(H,28,29)/b27-15+.
What are the key properties of N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 433.90 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 17246364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).